6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 787904
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: N1(c2nc(C#N)ccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H17N3O/c1-12(2)8-16(9-13(12,3)17)11-6-4-5-10(7-14)15-11/h4-6,17H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: OBRAWQDYIPLVSQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.160453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.210089
• LogD (pH = 7.4): 2.2103693
• Log P: 2.210373
• 摩尔折射率: 66.2492 cm^3
• 极化性: 25.187859 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.12
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 1